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| CAS No.: | 63909-35-3 |
|---|---|
| Name: | 2-(benzyloxy)-4-{(1E)-3-[4-(benzyloxy)-3-methoxyphenyl]-2-nitroprop-1-en-1-yl}-1-methoxybenzene |
| Molecular Structure: | |
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| Formula: | C31H29NO6 |
| Molecular Weight: | 511.574 |
| Synonyms: | NSC294419; |
| Density: | 1.214 g/cm3 |
| Boiling Point: | 671.6 °C at 760 mmHg |
| Flash Point: | 239.5 °C |
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Specification
The Benzene,1-methoxy-4-[3-[3-methoxy-4-(phenylmethoxy)phenyl]-2-nitro-1-propenyl]-2-(phenylmethoxy)-, (E)- (9CI), with the CAS registry number 63909-35-3, is also known as NSC294419. This chemical's molecular formula is C31H29NO6 and molecular weight is 511.199488. Its IUPAC name is called 2-methoxy-4-[(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-nitroprop-2-enyl]-1-phenylmethoxybenzene.
Physical properties of Benzene,1-methoxy-4-[3-[3-methoxy-4-(phenylmethoxy)phenyl]-2-nitro-1-propenyl]-2-(phenylmethoxy)-, (E)- (9CI): (1)ACD/LogP: 7.19; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.19; (4)ACD/LogD (pH 7.4): 7.19; (5)ACD/BCF (pH 5.5): 171562.06; (6)ACD/BCF (pH 7.4): 171562.06; (7)ACD/KOC (pH 5.5): 194256.42; (8)ACD/KOC (pH 7.4): 194256.42; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.621; (13)Molar Refractivity: 148.18 cm3; (14)Molar Volume: 421.1 cm3; (15)Surface Tension: 47.9 dyne/cm; (16)Density: 1.214 g/cm3; (17)Flash Point: 239.5 °C; (18)Enthalpy of Vaporization: 95.11 kJ/mol; (19)Boiling Point: 671.6 °C at 760 mmHg; (20)Vapour Pressure: 3.82E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)\C(=C\c2ccc(OC)c(OCc1ccccc1)c2)Cc4cc(OC)c(OCc3ccccc3)cc4
(2)InChI: InChI=1/C31H29NO6/c1-35-28-15-13-26(20-31(28)38-22-24-11-7-4-8-12-24)18-27(32(33)34)17-25-14-16-29(30(19-25)36-2)37-21-23-9-5-3-6-10-23/h3-16,18-20H,17,21-22H2,1-2H3/b27-18+
(3)InChIKey: CCGHVXHBGVUYFJ-OVVQPSECBD